Summary

IMPPAT Phytochemical identifier: IMPHY008471

Phytochemical name: Kadsulactone A

Synonymous chemical names:
kadsulactone a

External chemical identifiers:
CID:153922, ChEMBL:CHEMBL455083, ZINC:ZINC000044359083

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Chemical structure information

SMILES:
O=C1C=C[C@]23[C@H](C(O1)(C)C)[C@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H]([C@@H]1CC=C(C(=O)O1)C)C)C

InChI:
InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24-,27+,28-,29-,30+/m0/s1

InChIKey:
APOPUTYAPYVYFW-HLNDSBHSSA-N

DeepSMILES:
O=CC=C[C@@][C@H]CO7)C)C))[C@H]O)C[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C

Functional groups:
CC1=CCCOC1=O, CO, COC(=O)C=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23CC24CCC2C(CC5CC=CC(=O)O5)CCC2C4CCC3CO1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2C(CC5CCCC(O)O5)CCC2C4CCC3CO1

Scaffold Graph level:
CC1CCC2CCC3C4CCC(CC5CCCC(C)C5)C4CCC34CC24CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.82

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Chemical structure download